3-Methylpentane

Base Information

• Chemical Name: 3-Methylpentane
• CAS No.: 96-14-0
• Molecular Formula: C6H14
• Molecular Weight: 86.1772
• Hs Code.: 29011000
• European Community (EC) Number: 202-481-4
• ICSC Number: 1263
• NSC Number: 66497
• UN Number: 1208
• UNII: XD8O3ML76T
• DSSTox Substance ID: DTXSID8052647
• Nikkaji Number: J43.510D
• Wikipedia: 3-Methylpentane
• Wikidata: Q223107
• ChEMBL ID: CHEMBL357767
• Mol file: 96-14-0.mol

Synonyms:3-methylpentane

Chemical Property of 3-Methylpentane

Chemical Property:

• Appearance/Colour: clear, colorless liquid
• Vapor Pressure: 135 mm Hg ( 17 °C)
• Melting Point: -118 °C
• Refractive Index: n20/D 1.376(lit.)
• Boiling Point: 62.7 °C at 760 mmHg
• Flash Point: -6ºC
• PSA: 0.00000
• Density: 0.664 g/mL at 25 °C(lit.)
• LogP: 2.44250
• Storage Temp.: Flammables area
• Solubility.: In methanol, g/L: 389 at 5 °C, 450 at 10 °C, 530 at 15 °C, 650 at 20 °C, 910 at 25 °C. Miscible at higher temperatures (Kiser et al., 1961).
• Water Solubility.: Soluble in water. 0.013 g/L at 20°C). Miscible in ether, acetone. Soluble in ethanol.
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 86.109550447
• Heavy Atom Count: 6
• Complexity: 19.2

Purity/Quality:

99.9% ^*data from raw suppliers

3-Methylpentane ^*data from reagent suppliers

Safty Information:

• Pictogram(s): FXnN
• Hazard Codes: F,Xn,N
• Statements: 11-36-51/53-65-67-38
• Safety Statements: 16-23-33-61-62-29-9

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CCC(C)CC
• Inhalation Risk: A harmful contamination of the air can be reached rather quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance and the vapour are mildly irritating to the eyes, respiratory tract and skin. If swallowed the substance easily enters the airways and could result in aspiration pneumonitis. The substance may cause effects on nervous system. This may result in lowering of consciousness.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking. Repeated or prolonged contact with skin may cause dermatitis.
• Physical properties: Clear, colorless, flammable liquid with an odor similar to hexane, heptane, and similar aliphatic hydrocarbons. An odor threshold concentration of 8.9 ppmv was reported by Nagata and Takeuchi (1990).
• Uses: 3-Methylpentane is a component of three typical commercial hexanes, obtained from the fractionation of natural gas liquids, a refinery operation involving hydrogenation, and a stream meeting polymerization. Other than for fuel, it is used in extraction of oil from seeds and as a solvent and reaction medium in the manufacture of polyolefins, synthetic rubbers, and some pharmaceuticals. 3-Methylpentane is used as a solvent in the preparation of vegetable oils, glues, coatings, and paints. It is also used in gasoline, rubber solvent, and petroleum ether.

Technology Process of 3-Methylpentane

There total 199 articles about 3-Methylpentane which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 16.7%

methanol (67-56-1) → 2,4-dimethylpentane (108-08-7) + 2,3-dimethyl pentane (565-59-3) + Isobutane (75-28-5,40921-86-6) + methylbutane (78-78-4) + 3-methylpentane (96-14-0) + 2-Methylpentane (107-83-5) + 2,3-dimethylbutane (79-29-8) + triptane (464-06-2) + 1,2,4,5-tetramethylbenzene (95-93-2) + 1,2,3,5-Tetramethylbenzene (527-53-7) + pentamethylbenzene, (700-12-9) + Hexamethylbenzene (87-85-4)

Guidance literature:

With isopropyl alcohol; indium (III) iodide; at 200 ℃; for 2 - 3h;

Reference yield: 10.7%

methanol (67-56-1) → Isobutane (75-28-5,40921-86-6) + methylbutane (78-78-4) + 3-methylpentane (96-14-0) + 2-Methylpentane (107-83-5) + 2,3-dimethylbutane (79-29-8) + triptane (464-06-2) + pentamethylbenzene, (700-12-9) + Hexamethylbenzene (87-85-4)

Guidance literature:

With isopropyl alcohol; indium (III) iodide; at 200 ℃; for 2 - 3h; Product distribution / selectivity;

Reference yield:

1-butylene (106-98-9,9003-28-5) + (Z)-2-Butene (590-18-1) + trans-2-Butene (624-64-6) + Isobutane (75-28-5,40921-86-6) + 2,2-dimethylpropane (463-82-1) + methyl-cyclopentane (96-37-7) + n-butane (106-97-8,9003-29-6,9021-92-5) → 2,2,6-trimethyloctane (62016-28-8) + 2,4-dimethylpentane (108-08-7) + 2-Methylhexane (591-76-4) + 2,3,3-Trimethyl-pentane (560-21-4) + 2,3,4-trimethylpentane (565-75-3) + 2,2,4-trimethylpentane (540-84-1) + 2,5-dimethylhexane (592-13-2) + 2,3,4-trimethylhexane (921-47-1) + heptane, 3,3,5-trimethyl- (7154-80-5) + 2,3,5-trimethylheptane (20278-85-7) + 2,3,6-trimethylheptane (4032-93-3) + 2,2,4-trimethylheptane (14720-74-2) + 2,3-dimethyl pentane (565-59-3) + 2,3-dimethylhexane (584-94-1,116724-01-7) + 2,4-dimethylhexane (589-43-5) + methylbutane (78-78-4) + 3-methylpentane (96-14-0) + 2-Methylpentane (107-83-5) + 2,3-dimethylbutane (79-29-8) + triptane (464-06-2) + 2,4-dimethylheptane (2213-23-2) + 2,6-dimethylheptane (1072-05-5) + 2,2,5-trimethylhexane (3522-94-9) + cyclohexane (110-82-7,25012-93-5)

Guidance literature:

sulfuric acid; In water; at 1.65666 ℃; under 2963.34 Torr; Product distribution / selectivity;

upstream raw materials:

2-ethyl-2-methyl-tetrahydro-furan

methylene chloride

3-iodo-3-methylpentane

2-ethyl-1-butene

Downstream raw materials:

2-Methylpentane

2-Methyl-2-ethyl-1-butanol

2,3-Dimethyl-1-pentanol

dimethyl-3,4 diethyl-3,4 hexane

Refernces

An unexpected addition of acetic acid to ortho-electron-deficient alkynyl-substituted aryl aldehydes catalyzed by palladium(II) acetate

10.1002/adsc.201301170

The research describes an unexpected cyclization reaction of ortho-electron-deficient alkynyl-substituted aryl aldehydes with acetic acid, catalyzed by palladium(II) acetate, resulting in the synthesis of dihydroisobenzofurans in moderate to good yields. The study aimed to understand the role of electron-withdrawing groups on alkynes in this cyclization process and found that these groups are crucial for the reaction to occur. The researchers concluded that the electron-withdrawing groups make the alkyne more electrophilic, facilitating its attack by the hemi-acylal oxygen atom, and render the reaction irreversible, leading to the formation of 5-exo-dig products. The chemicals used in the process include Pd(OAc)2 as the catalyst, 4,4’-dimethoxy-bpy as the ligand, and various substituted 2-alkynylbenzaldehydes as substrates, along with acetic acid and other nucleophiles such as methanol, propionic acid, and benzoic acid.

A New Water-soluble Singlet Oxygen Probe

10.1039/c39820001147

The research aimed to synthesize a new water-soluble singlet oxygen probe, which is crucial for studying the formation and biological implications of singlet oxygen in aqueous media. The researchers synthesized a dihydroisobenzofuran derivative, specifically the potassium salt of (4,7-dihydro-5,6-dimethylisobenzofuran-1,3-diyl)bis(benzene-p-decanoic acid), known as DIBA. This compound was designed to overcome the limitations of previous water-soluble singlet oxygen traps, which had strong absorption in the visible region, complicating kinetic studies. The study concluded that DIBA is a suitable probe for singlet oxygen due to its rapid bleaching upon reaction, and the involvement of superoxide radicals in the bleaching process was indicated by the change in reaction rate in argon-saturated and deuteriated water solutions. Key chemicals used in the synthesis process included hematoporphyrin (HP) as a photosensitizer, and various reagents in the multi-step synthesis scheme such as EtO2C[CH2]2COCI, H2, Pd-C, MeCO2H-HCl, fumaroyl chloride, AlCl3, and KOH-EtOH.